N-[[2-(2-fluoro-3-methoxyphenyl)cycloheptyl]methyl]propan-1-amine

C18H28FNO — CID 82791683

IUPACN-[[2-(2-fluoro-3-methoxyphenyl)cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCCC1c1cccc(OC)c1F
InChIInChI=1S/C18H28FNO/c1-3-12-20-13-14-8-5-4-6-9-15(14)16-10-7-11-17(21-2)18(16)19/h7,10-11,14-15,20H,3-6,8-9,12-13H2,1-2H3
InChIKeyMMTDHMDCAPVWQR-UHFFFAOYSA-N
MW293.43 g/mol
LogP4.50
Rot. Bonds6

About N-[[2-(2-fluoro-3-methoxyphenyl)cycloheptyl]methyl]propan-1-amine

N-[[2-(2-fluoro-3-methoxyphenyl)cycloheptyl]methyl]propan-1-amine (PubChem CID 82791683) has the molecular formula C18H28FNO and a molecular weight of 293.43 g/mol. Its IUPAC name is N-[[2-(2-fluoro-3-methoxyphenyl)cycloheptyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-fluoro-3-methoxyphenyl)cycloheptyl]methyl]propan-1-amine
PubChem CID82791683
Molecular FormulaC18H28FNO
Molecular Weight293.43 g/mol
Exact Mass293.22
IUPAC NameN-[[2-(2-fluoro-3-methoxyphenyl)cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCCC1c1cccc(OC)c1F
InChIInChI=1S/C18H28FNO/c1-3-12-20-13-14-8-5-4-6-9-15(14)16-10-7-11-17(21-2)18(16)19/h7,10-11,14-15,20H,3-6,8-9,12-13H2,1-2H3
InChIKeyMMTDHMDCAPVWQR-UHFFFAOYSA-N
XLogP4.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-fluoro-3-methoxyphenyl)cycloheptyl]-N-methylmethanamine
CID 82811219
N-[[2-(2-fluoro-3-methoxyphenyl)cycloheptyl]methyl]propan-2-amine
CID 82791684
[2-(2-fluoro-3-methoxyphenyl)cyclohexyl]methanamine
CID 82812472
N-[[2-(2,3-dimethylphenyl)cycloheptyl]methyl]propan-1-amine
CID 81025199
N-[[2-(2-chlorophenyl)cycloheptyl]methyl]propan-1-amine
CID 81026699
N-[[2-(5-fluoro-2-methoxyphenyl)cyclobutyl]methyl]propan-1-amine
CID 82782284
N-[[2-[2-(2-methoxyethoxy)phenyl]cyclopentyl]methyl]propan-1-amine
CID 104663479
N-[[2-(2,3-dichlorophenyl)cyclohexyl]methyl]propan-1-amine
CID 81026756
N-[[2-(2,5-dimethoxyphenyl)cyclopentyl]methyl]propan-1-amine
CID 81033055
N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-1-amine
CID 81027639
N-[(2-naphthalen-1-ylcyclopentyl)methyl]propan-1-amine
CID 81033533
2-(2-fluoro-3-methoxyphenyl)-N-methylcyclopentan-1-amine
CID 82811854

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-fluoro-3-methoxyphenyl)cycloheptyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2-fluoro-3-methoxyphenyl)cycloheptyl]methyl]propan-1-amine (CID 82791683) is N-[[2-(2-fluoro-3-methoxyphenyl)cycloheptyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2-fluoro-3-methoxyphenyl)cycloheptyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2-fluoro-3-methoxyphenyl)cycloheptyl]methyl]propan-1-amine is CCCNCC1CCCCCC1c1cccc(OC)c1F.
What is the InChIKey of N-[[2-(2-fluoro-3-methoxyphenyl)cycloheptyl]methyl]propan-1-amine?
The InChIKey is MMTDHMDCAPVWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNO/c1-3-12-20-13-14-8-5-4-6-9-15(14)16-10-7-11-17(21-2)18(16)19/h7,10-11,14-15,20H,3-6,8-9,12-13H2,1-2H3.
What are the key properties of N-[[2-(2-fluoro-3-methoxyphenyl)cycloheptyl]methyl]propan-1-amine?
N-[[2-(2-fluoro-3-methoxyphenyl)cycloheptyl]methyl]propan-1-amine has a molecular weight of 293.43 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-fluoro-3-methoxyphenyl)cycloheptyl]methyl]propan-1-amine is sourced from PubChem (CID 82791683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).